2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone

C11H9F3N4O — CID 112651297

IUPAC2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
SMILESCc1cccnc1Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H9F3N4O/c1-7-3-2-4-15-8(7)5-18-6-9(16-17-18)10(19)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyXIGHJAHWQFVOJA-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.77
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone (PubChem CID 112651297) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
PubChem CID112651297
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
SMILESCc1cccnc1Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H9F3N4O/c1-7-3-2-4-15-8(7)5-18-6-9(16-17-18)10(19)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyXIGHJAHWQFVOJA-UHFFFAOYSA-N
XLogP1.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 28634915
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
1-[1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581061
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
1-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 62580521
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
1,1,1-trifluoro-3-(3-methyl-2-pyridinyl)propan-2-one
CID 15357183
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
2-methyl-N-[[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 112651573

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone (CID 112651297) is 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone is Cc1cccnc1Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone?
The InChIKey is XIGHJAHWQFVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-7-3-2-4-15-8(7)5-18-6-9(16-17-18)10(19)11(12,13)14/h2-4,6H,5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone has a molecular weight of 270.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 112651297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).